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Molecular dynamics trajectories of ZnCl2 aqueous solutions from 1 m to 30 m

Cao, Chuntian; Zhang, Chunyi; Wu, Xifan; Carbone, Matthew R.; van Dam, Hubertus; Yoo, Shinjae; Lu, Deyu
DOI: 10.18126/8h2q-g409
Year: 2025

Systematic Improvement of DMC Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gaps

Shin, Hyeondeok; Gasperich, Kevin; Rojas, Tomas; Ngo, Anh T.; Krogel, Jaron T.; Benali, Anouar
DOI: 10.18126/z20s-pg52
Year: 2024

D3TaLES: DFT Computations for Redox-Active Small Organic Molecule

Duke-Crockett, Rebekah; Bhat, Vinayak; Sornberger, Parker; Odom, Susan A.; Risko, Chad
DOI: 10.18126/v5sj-6q93
Year: 2024

High-Throughput DFT data for screening of halide perovskite photocatalysts

Maitreyo Biswas, Arun Mannodi-Kanakkithodi
DOI: 10.18126/s5j2-a428
Year: 2024

Minimal Molecular Building Blocks for Screening in Quasi-Two-Dimensional Organic–Inorganic Lead Halide Perovskites

McArthur, Jack; Filip, Marina R.; Qiu, Diana Y.
Organizations: MDF Open
DOI: 10.18126/62wr-j188
Year: 2023

Dataset for Cloud Services Enable Efficient AI-Guided Simulation Workflows across Heterogeneous Resources

Ward, Logan; Pauloski, J. Gregory; Hayot-Sasson, Valerie; Chard, Ryan; Babuji, Yadu; Sivaraman, Ganesh; Choudhury, Sutanay; Chard, Kyle; Thakur, Rajeev; Foster, Ian
Organizations: MDF Open
DOI: 10.18126/ld7m-5bb5
Year: 2023

Prognosis of Multivariate Battery State of Performance and Health via Transformers - Data

Paulson, Noah H.; Kubal, Joseph; Babinec, Susan J.
Organizations: MDF Open
DOI: 10.18126/ckt2-g8j2
Year: 2023

GAP-ML model, training and MD dataset for "A Composition-Transferable Machine Learning Potential for LiCl-KCl Molten Salts Validated by HEXRD"

Guo, Jicheng; Ward, Logan; Babuji, Yadu; Hoyt, Nathaniel; Williamson, Mark; Foster, Ian; Jackson, Nicholas; Benmore, Chris; Sivaraman, Ganesh
Organizations: MDF Open
DOI: 10.18126/66pj-gpnr
Year: 2022

First-principles investigation of phase stability in layered NaxCrO2

Kaufman, Jonas L.; Van der Ven, Anton
Organizations: MDF Open
DOI: 10.18126/a1g5-gx7c
Year: 2022

A Gapped Phase in Semimetallic T <sub>d</sub> ‐WTe <sub>2</sub> Induced by Lithium Intercalation

Wang, Mengjing; Kumar, Aakash; Dong, Hao; Woods, John M.; Pondick, Joshua V.; Xu, Shiyu; Hynek, David J.; Guo, Peijun; Qiu, Diana Y.; Cha, Judy J.
Organizations: MDF Open
DOI: 10.18126/p4z6-743i
Year: 2022